N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 472060
• 分子式: C23H20ClN5OS
• 平均质量: 449.9558
• 单一同位素质量: 449.10770897
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C23H20ClN5OS/c24-19-11-5-4-10-18(19)16-31-23-28-27-21(29(23)15-17-8-2-1-3-9-17)14-26-22(30)20-12-6-7-13-25-20/h1-13H,14-16H2,(H,26,30)
• InChIKey: XKHZXFCRFWXSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.39863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4197717
• LogD (pH = 7.4): 4.4198136
• Log P: 4.419814
• 摩尔折射率: 125.8229 cm^3
• 极化性: 47.36768 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8